4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide

C25H27ClF6N2O2 — CID 144677615

IUPAC4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCNCC(=O)NCC(F)(F)F.Cc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1C=O
InChIInChI=1S/C20H18ClF3O.C5H9F3N2O/c1-12-9-17(10-19(21)14(12)3)18(20(22,23)24)7-5-15-4-6-16(11-25)13(2)8-15;1-9-2-4(11)10-3-5(6,7)8/h4-11,18H,1-3H3;9H,2-3H2,1H3,(H,10,11)/b7-5+;
InChIKeySEPZPWWJOAIEGL-GZOLSCHFSA-N
MW536.94 g/mol
LogP6.32
Rot. Bonds7

About 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide

4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 144677615) has the molecular formula C25H27ClF6N2O2 and a molecular weight of 536.94 g/mol. Its IUPAC name is 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID144677615
Molecular FormulaC25H27ClF6N2O2
Molecular Weight536.94 g/mol
Exact Mass536.17
IUPAC Name4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCNCC(=O)NCC(F)(F)F.Cc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1C=O
InChIInChI=1S/C20H18ClF3O.C5H9F3N2O/c1-12-9-17(10-19(21)14(12)3)18(20(22,23)24)7-5-15-4-6-16(11-25)13(2)8-15;1-9-2-4(11)10-3-5(6,7)8/h4-11,18H,1-3H3;9H,2-3H2,1H3,(H,10,11)/b7-5+;
InChIKeySEPZPWWJOAIEGL-GZOLSCHFSA-N
XLogP6.32
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.94
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(E)-3-(4-chloro-3,5-difluorophenyl)-4,4,4-trifluorobut-1-enyl]benzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 144653315
4-[(E)-3-(4-chloro-3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde
CID 134225442
2-ethenyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226711
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenol
CID 144652979
N-[[4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-2-(6-chloro-3-pyridinyl)acetamide
CID 134217682
2-fluoro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 130207369
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide (CID 144677615) is 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide is CNCC(=O)NCC(F)(F)F.Cc1cc(/C=C/C(c2cc(C)c(C)c(Cl)c2)C(F)(F)F)ccc1C=O.
What is the InChIKey of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is SEPZPWWJOAIEGL-GZOLSCHFSA-N. The full InChI is InChI=1S/C20H18ClF3O.C5H9F3N2O/c1-12-9-17(10-19(21)14(12)3)18(20(22,23)24)7-5-15-4-6-16(11-25)13(2)8-15;1-9-2-4(11)10-3-5(6,7)8/h4-11,18H,1-3H3;9H,2-3H2,1H3,(H,10,11)/b7-5+;.
What are the key properties of 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide?
4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 536.94 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzaldehyde;2-(methylamino)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 144677615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).